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We present a novel method of modeling the contact between a metal and a two-dimensional semiconductor. Using Au on MoS 2 as an example, we self-consistently solve the Schrödinger and Poisson equations and obtain the charge density in the contact. We consider open boundary conditions using the quantum transmitting boundary method and model the electron current through the contact region. We then investigate the effect of effective Schottky barrier height, electrostatic doping, and length of the overlap region on the contact resistance in a top contact geometry. By using data from experiments or from ab initio calculations for the fitting of parameters, such as the effective Schottky barrier height, the model can be used to efficiently obtain the contact resistance and, therefore, the quality of the contact. Furthermore, we investigate the effect of sampling of the Brillouin zone in the transverse direction on the numerical calculation of key quantities, such as contact resistance and free charge density. Additionally, we show that the boundary conditions applied to the Poisson equation during the calculation of the free charge density have a significant impact on the calculated contact resistance and that the impact is more pronounced in heterostructures with a larger Schottky barrier. We found that the contact resistance may be significantly underestimated, by up to one order of magnitude, when the height of the simulation domain is not large enough. [ABSTRACT FROM AUTHOR]

Empirical pseudopotentials (EPs) allow for accurate and efficient modeling of atomistic electron transport. Unfortunately, EPs are available only for a few materials and atomic configurations. Furthermore, EPs for nanostructures have historically been described using a variety of different parameterized forms. To compete with more general first-principles methods, we propose an automated workflow to generate EPs of a general form for any material and atomistic configuration. In particular, we focus on the generation of EPs for electron transport calculations, i.e., we provide an EP that accurately reproduces a reference band structure. To demonstrate the applicability of the proposed method, we generate the EPs to reproduce the band structure for bulk Si , Ge , 3C– SiC (zinc-blende polytype), 4H– SiC (hexagonal polytype), diamond, and hydrogen terminated ⟨ 100 ⟩ oriented Si and Ge thin films, calculated using first principles. In addition, using the generated EPs, along with the virtual crystal approximation, we demonstrate that our method reproduces accurately the band structure related properties of Si 1 − x Ge x alloy as a function of Ge mole fraction, x. As an application of our generated EPs, we perform ballistic quantum transport simulations of extremely scaled (≈ 0.6 nm wide), hydrogen terminated, ⟨ 100 ⟩ oriented Ge and Si gate-all-around nanowire field-effect transistors and compare their transfer characteristics. [ABSTRACT FROM AUTHOR]

A weakly coupled system of two crossed graphene nanoribbons exhibits direct tunneling due to the overlap of the wavefunctions of both ribbons. We apply the Bardeen transfer Hamiltonian formalism, using atomistic band structure calculations to account for the effect of the atomic structure on the tunneling process. The strong quantum-size confinement of the nanoribbons is mirrored by the one-dimensional character of the electronic structure, resulting in properties that differ significantly from the case of inter-layer tunneling, where tunneling occurs between bulk two-dimensional graphene sheets. The current-voltage characteristics of the inter-ribbon tunneling structures exhibit resonance, as well as stepwise increases in current. Both features are caused by the energetic alignment of one-dimensional peaks in the density-of-states of the ribbons. Resonant tunneling occurs if the sign of the curvature of the coupled energy bands is equal, whereas a step-like increase in the current occurs if the signs are opposite. Changing the doping modulates the onset-voltage of the effects as well as their magnitude. Doping through electrostatic gating makes these structures promising for application towards steep slope switching devices. Using the atomistic empirical pseudopotentials based Bardeen transfer Hamiltonian method, inter-ribbon tunneling can be studied for the whole range of two-dimensional materials, such as transition metal dichalcogenides. The effects of resonance and of step-like increases in the current we observe in graphene ribbons are also expected in ribbons made from these alternative two-dimensional materials, because these effects are manifestations of the one-dimensional character of the density-of-states. [ABSTRACT FROM AUTHOR]

We present a systematic investigation of device optimization for laterally diffused metal-oxide-semiconductor (LDMOS) field-effect transistors in terms of subthreshold leakage current, breakdown voltage, and ON-resistance for low-voltage (<10 V) power applications. We simulate and optimize n-channel 5-V LDMOS devices in order to reach a target leakage current and breakdown voltage. Device simulations and optimizations are performed by running an optimization algorithm, implemented as a computer code, on top of a commercial drift-diffusion simulation package. We find that n-channel LDMOS devices can realize leakage currents smaller than 10−13A/μm while maintaining a breakdown voltage exceeding 10 V for channel lengths down to 10 nm. Interestingly, we find an optimal ON-resistance for a channel length of 40 nm, while for shorter channel lengths the ON-state resistance increases with decreasing channel length. The increasing resistance for shorter channels is caused by electron mobility degradation as a result of an increasing body doping, needed to limit the leakage current. The optimal channel length presents a limit to conventional scaling of LDMOS devices, commonly used in low-voltage power applications. [ABSTRACT FROM AUTHOR]

The Wigner–Liouville equation is reformulated using a spectral decomposition of the classical force field instead of the potential energy. The latter is shown to simplify the Wigner–Liouville kernel both conceptually and numerically as the spectral force Wigner–Liouville equation avoids the numerical evaluation of the highly oscillatory Wigner kernel which is nonlocal in both position and momentum. The quantum mechanical evolution is instead governed by a term local in space and non-local in momentum, where the non-locality in momentum has only a limited range. An interpretation of the time evolution in terms of two processes is presented; a classical evolution under the influence of the averaged driving field, and a probability-preserving quantum-mechanical generation and annihilation term. Using the inherent stability and reduced complexity, a direct deterministic numerical implementation using Chebyshev and Fourier pseudo-spectral methods is detailed. For the purpose of illustration, we present results for the time-evolution of a one-dimensional resonant tunneling diode driven out of equilibrium. [ABSTRACT FROM AUTHOR]

We investigate theoretically the impact of the dielectric environment on electronic transport in transition metal dichalcogenide monolayers. The low-field carrier mobility in free-standing layers is calculated using well-known ab initio methods, and the study is extended to layers in double-gate structures using the dielectric continuum approximation. In particular, we account for the screening of the electron–phonon interaction by the free carriers in the layer and by the dielectric environment. In addition, we include scattering with the hybrid interface optical-phonon/plasmon excitations ("remote phonons"). We find that whereas the presence of insulators with a high dielectric constant may increase the carrier mobility when ignoring the latter process, scattering with the hybrid interface excitations negates this beneficial effects and depresses the mobility significantly below its value in free-standing monolayers. [ABSTRACT FROM AUTHOR]

The envelope function method traditionally employs a single basis set which, in practice, relates to a single material because the k · p matrix elements are generally only known in a particular basis. In this work, we defined a basis function transformation to alleviate this restriction. The transformation is completely described by the known inter-band momentum matrix elements. The resulting envelope function equation can solve the electronic structure in lattice matched heterostructures without resorting to boundary conditions at the interface between materials, while all unit-cell averaged observables can be calculated as with the standard envelope function formalism. In the case of two coupled bands, this heterostructure formalism is equivalent to the standard formalism while taking position dependent matrix elements. [ABSTRACT FROM AUTHOR]

In the quantum mechanical simulation of exploratory semiconductor devices, continuum methods based on a k ⋅ p/envelope function model have the potential to significantly reduce the computational burden compared to prevalent atomistic methods. However, full-zone k ⋅ p/envelope function simulation approaches are scarce and existing implementations are not self-consistent with the calculation of the electrostatic potential due to the lack of a stable procedure and a proper normalization of the multi-band envelope functions. Here, we therefore present a self-consistent procedure based on a full-zone spectral k ⋅ p/envelope function band structure model. First, we develop a proper normalization for the multi-band envelope functions in the presence of transmitting boundary conditions. This enables the calculation of the free carrier densities. Next, we construct a procedure to obtain self-consistency of the carrier densities with the electrostatic potential. This procedure is stabilized with an adaptive scheme that relies on the solution of Poisson's equation in the Gummel form, combined with successive underrelaxation. Finally, we apply our procedure to homostructure In 0.53 Ga 0.47 As tunnel field-effect transistors (TFETs) and staggered heterostructure GaAs 0.5 Sb 0.5 /In 0.53 Ga 0.47 As TFETs and show the importance of self-consistency on the device predictions for scaled dimensions. [ABSTRACT FROM AUTHOR]

The critical role of silicon and germanium in the semiconductor industry, combined with the need for extremely thin channels for scaled electronic devices, has motivated research towards monolayer silicon (silicene) and monolayer germanium (germanene). The lack of horizontal mirror (σh) symmetry in these two-dimensional crystals results in a very strong coupling—in principle diverging—of electrons to long wavelength flexural branch (ZA) phonons. For semi-metallic Dirac materials lacking σh symmetry, like silicene and germanene, this effect is further exacerbated by strong back-scattering at the Dirac cone. In order to gauge the intrinsic transport limitations of silicene and germanene, we perform low- and high-field transport studies using first-principles Monte-Carlo simulations. We take into account the full band structure and solve the electron-phonon matrix elements to treat correctly the material anisotropy and wavefunction overlap-integral effects. We avoid the divergence of the ZA phonon scattering rate through the introduction of an optimistic (1 nm long wavelength) cutoff for the ZA phonons. Even with this cutoff for long-wavelength ZA phonons, essentially prohibiting intravalley scattering, we observe that intervalley ZA phonon scattering dominates the overall transport properties. We obtain relatively large electron mobilities of 701 cm2 V−1 s−1 for silicene and 2327 cm2 V−1 s−1 for germanene. Our results show that silicene and germanene may exhibit electronic transport properties that could surpass those of many other two-dimensional materials, if intravalley ZA phonon scattering could be suppressed. [ABSTRACT FROM AUTHOR]

In tunnel field-effect transistors, trap-assisted tunneling (TAT) is one of the probable causes for degraded subthreshold swing. The accurate quantum-mechanical (QM) assessment of TAT currents also requires a QM treatment of phonon-assisted tunneling (PAT) currents. Therefore, we present a multi-band PAT current formalism within the framework of the quantum transmitting boundary method. An envelope function approximation is used to construct the electron-phonon coupling terms corresponding to local Fröhlich-based phonon-assisted inter-band tunneling in direct-bandgap III-V semiconductors. The PAT current density is studied in up to 100 nm long and 20 nm wide p-n diodes with the 2- and 15-band material description of our formalism. We observe an inefficient electron-phonon coupling across the tunneling junction. We further demonstrate the dependence of PAT currents on the device length, for our non-self-consistent formalism which neglects changes in the electron distribution function caused by the electron-phonon coupling. Finally, we discuss the differences in doping dependence between direct band-to-band tunneling and PAT current. [ABSTRACT FROM AUTHOR]

We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe 2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe 2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe 2 , respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe 2 , suggesting that the magnetic groundstate in intercalated PtSe 2 can be controlled via defect engineering. [ABSTRACT FROM AUTHOR]

The absence of a band gap in graphene makes it of minor interest for field-effect transistors. Layered metal chalcogenides have shown great potential in device applications thanks to their wide bandgap and high carrier mobility. Interestingly, in the ever-growing library of two-dimensional (2D) materials, monolayer InSe appears as one of the new promising candidates, although still in the initial stage of theoretical studies. Here, we present a theoretical study of this material using density functional theory (DFT) to determine the electronic band structure as well as the phonon spectrum and electron-phonon matrix elements. The electron-phonon scattering rates are obtained using Fermi's Golden Rule and are used in a full-band Monte Carlo computer program to solve the Boltzmann transport equation (BTE) to evaluate the intrinsic low-field mobility and velocity-field characteristic. The electron-phonon matrix elements, accounting for both long- and short-range interactions, are considered to study the contributions of different scattering mechanisms. Since monolayer InSe is a polar piezoelectric material, scattering with optical phonons is dominated by the long-range interaction with longitudinal optical (LO) phonons while scattering with acoustic phonons is dominated by piezoelectric scattering with the longitudinal (LA) branch at room temperature (T = 300 K) due to a lack of a center of inversion symmetry in monolayer InSe. The low-field electron mobility, calculated considering all electron-phonon interactions, is found to be 110 cm2V−1s−1, whereas values of 188 cm2V−1s−1 and 365 cm2V−1s−1 are obtained considering the long-range and short-range interactions separately. Therefore, the calculated electron mobility of monolayer InSe seems to be competitive with other previously studied 2D materials and the piezoelectric properties of monolayer InSe make it a suitable material for a wide range of applications in next generation nanoelectronics. [ABSTRACT FROM AUTHOR]

Silicane, a hydrogenated monolayer of hexagonal silicon, is a candidate material for future complementary metal-oxide-semiconductor technology. We determined the phonon-limited mobility and the velocity-field characteristics for electrons and holes in silicane from first principles, relying on density functional theory. Transport calculations were performed using a full-band Monte Carlo scheme. Scattering rates were determined from interpolated electron–phonon matrix elements determined from density functional perturbation theory. We found that the main source of scattering for electrons and holes was the ZA phonons. Different cut-off wavelengths ranging from 0.58 nm to 16 nm were used to study the possible suppression of the out-of-plane acoustic (ZA) phonons. The low-field mobility of electrons (holes) was obtained as 5 (10) cm2/(Vs) with a long wavelength ZA phonon cut-off of 16 nm. We showed that higher electron (hole) mobilities of 24 (101) cm2/(Vs) can be achieved with a cut-off wavelength of 4 nm, while completely suppressing ZA phonons results in an even higher electron (hole) mobility of 53 (109) cm2/(Vs). Velocity-field characteristics showed velocity saturation at 3 × 105 V/cm, and negative differential mobility was observed at larger fields. The silicane mobility was competitive with other two-dimensional materials, such as transition-metal dichalcogenides or phosphorene, predicted using similar full-band Monte Carlo calculations. Therefore, silicon in its most extremely scaled form remains a competitive material for future nanoscale transistor technology, provided scattering with out-of-plane acoustic phonons could be suppressed. [ABSTRACT FROM AUTHOR]

We simulate the detection of light in solution-processed poly(3-hexylthiophene) (P3HT)-capped indium oxide (In 2 O 3) phototransistors with and without direct electrical contact between the P3HT and the source and drain contacts. Under illumination, the photogenerated carriers enhance the drain current of the transistor, enabling photodetection. We demonstrate improved phototransistor performance by eliminating direct electrical contact between the P3HT and the source and drain contacts due to the inhibition of hole current flow between the contacts in the off-state. The photoresponsivity and detectivity are improved by up to 2.5 and 7 orders of magnitude, respectively, and reach a maximum of 4.4 A/W and 8.7 × 1017 Jones. Photodetection down to incident light powers as low as 5 pW/cm2 is possible in the absence of direct contacts while detection is limited to 50 μW/cm2 otherwise. We determine the photoresponse rise and fall time as 0.4 μs and 0.6 μs, respectively. Our study highlights the importance of using source/drain contacts that are separated from the photosensitive layer to realize optimal phototransistor performance. • Heterostructure phototransistor performance improved. • Off-state current reduced by 9 orders of magnitude. • Photodetectivity improved by 7 orders of magnitude. • Photodetection to powers as low as 5 pW/cm2. [ABSTRACT FROM AUTHOR]